(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate

C22H31O4- — CID 146681088

IUPAC(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-]
InChIInChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKeyCFOFZYMMJZILHE-XGTWDWJNSA-M
MW359.49 g/mol
LogP3.16
Rot. Bonds14

About (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate

(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate (PubChem CID 146681088) has the molecular formula C22H31O4- and a molecular weight of 359.49 g/mol. Its IUPAC name is (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate.

Molecular Properties

Compound Name(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
PubChem CID146681088
Molecular FormulaC22H31O4-
Molecular Weight359.49 g/mol
Exact Mass359.22
IUPAC Name(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-]
InChIInChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKeyCFOFZYMMJZILHE-XGTWDWJNSA-M
XLogP3.16
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate?
The IUPAC name of (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate (CID 146681088) is (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate.
What is the SMILES notation for (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate?
The canonical SMILES for (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-].
What is the InChIKey of (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate?
The InChIKey is CFOFZYMMJZILHE-XGTWDWJNSA-M. The full InChI is InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1.
What are the key properties of (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate?
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate has a molecular weight of 359.49 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 146681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).